2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carbothioamide

C11H12F3N3OS — CID 79876835

IUPAC2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1N1CCOCC1
InChIInChI=1S/C11H12F3N3OS/c12-11(13,14)8-2-1-7(9(15)19)10(16-8)17-3-5-18-6-4-17/h1-2H,3-6H2,(H2,15,19)
InChIKeyCMXUPTVEOUVEIA-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.57
Rot. Bonds2

About 2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carbothioamide

2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79876835) has the molecular formula C11H12F3N3OS and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79876835
Molecular FormulaC11H12F3N3OS
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC Name2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(C(F)(F)F)nc1N1CCOCC1
InChIInChI=1S/C11H12F3N3OS/c12-11(13,14)8-2-1-7(9(15)19)10(16-8)17-3-5-18-6-4-17/h1-2H,3-6H2,(H2,15,19)
InChIKeyCMXUPTVEOUVEIA-UHFFFAOYSA-N
XLogP1.57
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79876835) is 2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carbothioamide is NC(=S)c1ccc(C(F)(F)F)nc1N1CCOCC1.
What is the InChIKey of 2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is CMXUPTVEOUVEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3OS/c12-11(13,14)8-2-1-7(9(15)19)10(16-8)17-3-5-18-6-4-17/h1-2H,3-6H2,(H2,15,19).
What are the key properties of 2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 291.30 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79876835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).